ethyl 4-[[5-[(3-chlorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate

C24H28ClN3O5 — CID 3244127

IUPACethyl 4-[[5-[(3-chlorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(C(=O)NCc3cccc(Cl)c3)ccc2CO)CC1
InChIInChI=1S/C24H28ClN3O5/c1-2-33-24(32)28-10-8-20(9-11-28)27-23(31)21-13-17(6-7-18(21)15-29)22(30)26-14-16-4-3-5-19(25)12-16/h3-7,12-13,20,29H,2,8-11,14-15H2,1H3,(H,26,30)(H,27,31)
InChIKeyIYJHGYFJJHWCEN-UHFFFAOYSA-N
MW473.96 g/mol
LogP3.11
Rot. Bonds7

About ethyl 4-[[5-[(3-chlorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate

ethyl 4-[[5-[(3-chlorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate (PubChem CID 3244127) has the molecular formula C24H28ClN3O5 and a molecular weight of 473.96 g/mol. Its IUPAC name is ethyl 4-[[5-[(3-chlorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-[(3-chlorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate
PubChem CID3244127
Molecular FormulaC24H28ClN3O5
Molecular Weight473.96 g/mol
Exact Mass473.17
IUPAC Nameethyl 4-[[5-[(3-chlorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(C(=O)NCc3cccc(Cl)c3)ccc2CO)CC1
InChIInChI=1S/C24H28ClN3O5/c1-2-33-24(32)28-10-8-20(9-11-28)27-23(31)21-13-17(6-7-18(21)15-29)22(30)26-14-16-4-3-5-19(25)12-16/h3-7,12-13,20,29H,2,8-11,14-15H2,1H3,(H,26,30)(H,27,31)
InChIKeyIYJHGYFJJHWCEN-UHFFFAOYSA-N
XLogP3.11
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[(3-chlorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-[(3-chlorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate (CID 3244127) is ethyl 4-[[5-[(3-chlorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-[(3-chlorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-[(3-chlorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)NCc3cccc(Cl)c3)ccc2CO)CC1.
What is the InChIKey of ethyl 4-[[5-[(3-chlorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is IYJHGYFJJHWCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O5/c1-2-33-24(32)28-10-8-20(9-11-28)27-23(31)21-13-17(6-7-18(21)15-29)22(30)26-14-16-4-3-5-19(25)12-16/h3-7,12-13,20,29H,2,8-11,14-15H2,1H3,(H,26,30)(H,27,31).
What are the key properties of ethyl 4-[[5-[(3-chlorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[5-[(3-chlorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 473.96 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[(3-chlorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 3244127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).